methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

C23H31N2O2+ — CID 98754159

IUPACmethyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCC[N+]12CCC[C@]34CC[C@]5(Nc6ccccc6[C@]5(CC1)[C@H]32)[C@@H](C(=O)OC)C4
InChIInChI=1S/C23H31N2O2/c1-3-25-13-6-9-21-10-11-23(17(15-21)19(26)27-2)22(12-14-25,20(21)25)16-7-4-5-8-18(16)24-23/h4-5,7-8,17,20,24H,3,6,9-15H2,1-2H3/q+1/t17-,20+,21-,22-,23+,25?/m1/s1
InChIKeyYOKGTQLQSKMMCL-MMDVVFQPSA-N
MW367.51 g/mol
LogP3.46
Rot. Bonds2

About methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (PubChem CID 98754159) has the molecular formula C23H31N2O2+ and a molecular weight of 367.51 g/mol. Its IUPAC name is methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID98754159
Molecular FormulaC23H31N2O2+
Molecular Weight367.51 g/mol
Exact Mass367.24
IUPAC Namemethyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCC[N+]12CCC[C@]34CC[C@]5(Nc6ccccc6[C@]5(CC1)[C@H]32)[C@@H](C(=O)OC)C4
InChIInChI=1S/C23H31N2O2/c1-3-25-13-6-9-21-10-11-23(17(15-21)19(26)27-2)22(12-14-25,20(21)25)16-7-4-5-8-18(16)24-23/h4-5,7-8,17,20,24H,3,6,9-15H2,1-2H3/q+1/t17-,20+,21-,22-,23+,25?/m1/s1
InChIKeyYOKGTQLQSKMMCL-MMDVVFQPSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate with MolForge

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Related Compounds

methyl (1S,9R,16S,18R,21S)-12-methyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 7283594
methyl 12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 139291937
methyl (1R,9R,10R,12S,19S,20R)-16-ethyl-20-methyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 39378419
methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate
CID 127030472
methyl (1R,9S,10R,12S,16S,19S,20S)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 124837714
methyl (1R,9R,10R,12S,19S,20R)-16,20-dimethyl-8-aza-16-azoniahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 11870898
dimethyl (1R,16R,18R,21S)-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 134716688
methyl (1S,2R,4S,9R,17R,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate
CID 101306780
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 137325361

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The IUPAC name of methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (CID 98754159) is methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.
What is the SMILES notation for methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The canonical SMILES for methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is CC[N+]12CCC[C@]34CC[C@]5(Nc6ccccc6[C@]5(CC1)[C@H]32)[C@@H](C(=O)OC)C4.
What is the InChIKey of methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The InChIKey is YOKGTQLQSKMMCL-MMDVVFQPSA-N. The full InChI is InChI=1S/C23H31N2O2/c1-3-25-13-6-9-21-10-11-23(17(15-21)19(26)27-2)22(12-14-25,20(21)25)16-7-4-5-8-18(16)24-23/h4-5,7-8,17,20,24H,3,6,9-15H2,1-2H3/q+1/t17-,20+,21-,22-,23+,25?/m1/s1.
What are the key properties of methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate has a molecular weight of 367.51 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,16R,18S,21S)-12-ethyl-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is sourced from PubChem (CID 98754159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).